I’m using lammps via the C-API library with a no-MPI compilation. I go through a sequence of setting the configuration via
lammps_command("change_box ....") and
lammps_scatter_atoms(... "x"....), then
lammps_command("run 0") to do the energy evaluation. I’ve been getting “Lost atoms” errors from this sequence for one particular configuration.
- Can anyone explain how this could be happening? I feel like setting the box and positions should ensure that everything is OK, at least for the initial evaluation (no propagation yet). All the positions I’m setting are within scaled positions 0…1 (and I also checked that doing
lammps_scatter_atoms(..."images"...)with all 0s doesn’t change anything).
- Is there any cleaner way to change the box?